[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid

C8H7BBrF3O4 — CID 172779089

IUPAC[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
SMILESOB(O)Oc1ccc(OC(F)(F)F)cc1CBr
InChIInChI=1S/C8H7BBrF3O4/c10-4-5-3-6(16-8(11,12)13)1-2-7(5)17-9(14)15/h1-3,14-15H,4H2
InChIKeyNZXWIGRODBCTOY-UHFFFAOYSA-N
MW314.85 g/mol
LogP1.83
Rot. Bonds4

About [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid

[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid (PubChem CID 172779089) has the molecular formula C8H7BBrF3O4 and a molecular weight of 314.85 g/mol. Its IUPAC name is [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid.

Molecular Properties

Compound Name[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
PubChem CID172779089
Molecular FormulaC8H7BBrF3O4
Molecular Weight314.85 g/mol
Exact Mass313.96
IUPAC Name[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
SMILESOB(O)Oc1ccc(OC(F)(F)F)cc1CBr
InChIInChI=1S/C8H7BBrF3O4/c10-4-5-3-6(16-8(11,12)13)1-2-7(5)17-9(14)15/h1-3,14-15H,4H2
InChIKeyNZXWIGRODBCTOY-UHFFFAOYSA-N
XLogP1.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.85
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(bromomethyl)-4-(difluoromethoxy)-1-(trifluoromethoxy)benzene
CID 170997723
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
CID 170997735
[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid
CID 142787488
[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid
CID 59446372
2-(bromomethyl)-4-iodo-1-(trifluoromethoxy)benzene
CID 170997750
1-bromo-2-(3-bromopropyl)-4-(trifluoromethoxy)benzene
CID 118800457
2-(hydroxymethyl)-4-(trifluoromethoxy)phenol
CID 11694149
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
[2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid
CID 131676982
[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]methanamine
CID 167715263
3-[2,5-bis(trifluoromethoxy)phenyl]propanal
CID 166641134

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid?
The IUPAC name of [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid (CID 172779089) is [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid.
What is the SMILES notation for [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid?
The canonical SMILES for [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid is OB(O)Oc1ccc(OC(F)(F)F)cc1CBr.
What is the InChIKey of [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid?
The InChIKey is NZXWIGRODBCTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BBrF3O4/c10-4-5-3-6(16-8(11,12)13)1-2-7(5)17-9(14)15/h1-3,14-15H,4H2.
What are the key properties of [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid?
[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid has a molecular weight of 314.85 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid is sourced from PubChem (CID 172779089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).